AMBER Archive (2007)

Subject: Re: AMBER: Energy minimization problem

From: David A. Case (case_at_scripps.edu)
Date: Tue Apr 03 2007 - 20:39:37 CDT

On Wed, Apr 04, 2007, Bo Baker wrote:

> Exceeding lastrst
> lastrst = 2000000
> top_stk= 1840755
> isize = 213996
> request= 2054751
> Increase lastrst in the &cntrl namelist

You don't say what happens when you follow the advice and set a larger value
of lastrst in the &cntrl namelist.

> I use AMBER 7.

This sort of manual resizing is not needed in more recent versions.

...dac

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